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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H4CO3 (Ethylene carbonate)
1A C2
1910171554
InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2 INChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
0.8568 |
|
0.8537 |
0.0722 |
0.0000 |
| O2 |
0.0000 |
0.0000 |
2.0410 |
|
2.0338 |
0.1719 |
0.0000 |
| O3 |
0.0000 |
1.1244 |
0.0447 |
|
0.1393 |
-1.1166 |
-0.0000 |
| O4 |
0.0000 |
-1.1244 |
0.0447 |
|
-0.0502 |
1.1241 |
0.0000 |
| C5 |
0.2034 |
0.7364 |
-1.2712 |
|
-1.2047 |
-0.8409 |
0.2034 |
| C6 |
-0.2034 |
-0.7364 |
-1.2712 |
|
-1.3287 |
0.6267 |
-0.2034 |
| H7 |
-0.4101 |
1.3504 |
-1.9297 |
|
-1.8090 |
-1.5082 |
-0.4101 |
| H8 |
1.2574 |
0.8700 |
-1.5352 |
|
-1.4564 |
-0.9962 |
1.2574 |
| H9 |
0.4101 |
-1.3504 |
-1.9297 |
|
-2.0366 |
1.1831 |
0.4101 |
| H10 |
-1.2574 |
-0.8700 |
-1.5352 |
|
-1.6030 |
0.7376 |
-1.2574 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
O4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1843 |
1.3869 |
1.3869 |
2.2610 |
2.2610 |
3.1235 |
2.8389 |
3.1235 |
2.8389 |
| O2 |
1.1843 |
| 2.2912 |
2.2912 |
3.3992 |
3.3992 |
4.2140 |
3.8894 |
4.2140 |
3.8894 |
| O3 |
1.3869 |
2.2912 |
| 2.2487 |
1.3869 |
2.2881 |
2.0291 |
2.0352 |
3.1923 |
2.8381 |
| O4 |
1.3869 |
2.2912 |
2.2487 |
| 2.2881 |
1.3869 |
3.1923 |
2.8381 |
2.0291 |
2.0352 |
| C5 |
2.2610 |
3.3992 |
1.3869 |
2.2881 |
|
1.5279 |
1.0895 |
1.0948 |
2.1980 |
2.1872 |
| C6 |
2.2610 |
3.3992 |
2.2881 |
1.3869 |
1.5279 |
| 2.1980 |
2.1872 |
1.0895 |
1.0948 |
| H7 |
3.1235 |
4.2140 |
2.0291 |
3.1923 |
1.0895 |
2.1980 |
| 1.7796 |
2.8226 |
2.4091 |
| H8 |
2.8389 |
3.8894 |
2.0352 |
2.8381 |
1.0948 |
2.1872 |
1.7796 |
| 2.4091 |
3.0581 |
| H9 |
3.1235 |
4.2140 |
3.1923 |
2.0291 |
2.1980 |
1.0895 |
2.8226 |
2.4091 |
| 1.7796 |
| H10 |
2.8389 |
3.8894 |
2.8381 |
2.0352 |
2.1872 |
1.0948 |
2.4091 |
3.0581 |
1.7796 |
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Maximum atom distance is 4.2140Å
between atoms O2 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
C5 |
109.193 |
|
C1 |
O4 |
C6 |
109.193 |
|
O2 |
C1 |
O3 |
125.838 |
|
O2 |
C1 |
O4 |
125.838 |
|
O3 |
C1 |
O4 |
108.324 |
|
O3 |
C5 |
C6 |
103.332 |
|
O4 |
C6 |
C5 |
103.332 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C5 |
H7 |
109.463 |
|
O3 |
C5 |
H8 |
109.622 |
|
O4 |
C6 |
H9 |
109.463 |
|
O4 |
C6 |
H10 |
109.622 |
|
C5 |
C6 |
H9 |
113.165 |
|
C5 |
C6 |
H10 |
111.959 |
|
C6 |
C5 |
H7 |
113.165 |
|
C6 |
C5 |
H8 |
111.959 |
|
H7 |
C5 |
H8 |
109.125 |
|
H9 |
C6 |
H10 |
109.125 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.